GENERAL INFO

Title: 000064324
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40096
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 22 Cl 2 Si 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1717.26608445 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4021 0.5915 -2.8448 4.4741

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.9013 -124.1609 -120.4696 4.5934 -13.1064 -2.4526

JOB |

Energies

Energy Value Units
SCF Done: -1717.26615580 Eh
Zero-point correction 0.324824 Eh
Thermal correction to Energy 0.341683 Eh
Thermal correction to Enthalpy 0.342627 Eh
Thermal correction to Gibbs Free Energy 0.279247 Eh
Sum of electronic and zero-point Energies -1716.941332 Eh
Sum of electronic and thermal Energies -1716.924473 Eh
Sum of electronic and thermal Enthalpies -1716.923529 Eh
Sum of electronic and thermal Free Energies -1716.986909 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4948 -0.4403 2.7596 4.4747

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.1397 -125.3065 -118.1051 -0.1021 -10.8139 0.3374

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